1,2-Ethanediol, 1-(2-naphthalenyl)- , CAS No.13603-65-1

CAS: 13603-65-1 Cat. No.: E1256936 Fórmula: C₁₂H₁₂O₂ Peso molecular: 188.22

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=CC=C2C=C(C=CC2=C1)C(CO)O

IUPAC Name

1-naphthalen-2-ylethane-1,2-diol

InChIKey

QFNOPZNUHSDHKZ-UHFFFAOYSA-N

INCHI

1S/C12H12O2/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-14H,8H2

Peso molecular

188.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 188.220 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 188.084 Da
• Monoisotopic Mass: 188.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1